Molecule card · MolClass #35012
17510491
17510491: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17510491Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35012
- InChIKey
- DXNVHQKJOWGGBH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN3C(=O)c1ccccc1N(Cc2cccc(c2)[N+](=O)[O-])C3(=O))N4CCc5ccccc5(C4)
- Standard InChI
- InChI=1S/C27H24N4O5/c32-25(28-14-12-20-7-1-2-8-21(20)18-28)13-15-29-26(33)23-10-3-4-11-24(23)30(27(29)34)17-19-6-5-9-22(16-19)31(35)36/h1-11,16H,12-15,17-18H2
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]N([CH]c3ccccc32)CC[CH]N4Cc5ccccc5CC4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 484.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.395
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 17510491